1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane

C13H26O3S — CID 59267997

IUPAC1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane
SMILESCOC1CCC(S(=O)(=O)C(C)(C)C(C)C)CC1
InChIInChI=1S/C13H26O3S/c1-10(2)13(3,4)17(14,15)12-8-6-11(16-5)7-9-12/h10-12H,6-9H2,1-5H3
InChIKeyKUVVALBIAMVECH-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.79
Rot. Bonds4

About 1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane

1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane (PubChem CID 59267997) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane.

Molecular Properties

Compound Name1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane
PubChem CID59267997
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane
SMILESCOC1CCC(S(=O)(=O)C(C)(C)C(C)C)CC1
InChIInChI=1S/C13H26O3S/c1-10(2)13(3,4)17(14,15)12-8-6-11(16-5)7-9-12/h10-12H,6-9H2,1-5H3
InChIKeyKUVVALBIAMVECH-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane?
The IUPAC name of 1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane (CID 59267997) is 1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane.
What is the SMILES notation for 1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane?
The canonical SMILES for 1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane is COC1CCC(S(=O)(=O)C(C)(C)C(C)C)CC1.
What is the InChIKey of 1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane?
The InChIKey is KUVVALBIAMVECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-10(2)13(3,4)17(14,15)12-8-6-11(16-5)7-9-12/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane?
1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane has a molecular weight of 262.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutan-2-ylsulfonyl)-4-methoxycyclohexane is sourced from PubChem (CID 59267997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).